Dear Prof. Peter Blaha & WIEN2k Users,
I am doing spin-orbit calculations for the orthorhombic system. I am using the wien2k 11 version. I have applied spin orbit coupling for all the elements (default), case.inso file is showing like this WFFIL 4 0 0 llmax,ipr,kpot -10 1.5 Emin, Emax 0 0 1 h,k,l (direction of magnetization) 41 number of atoms with RLO 1 -1.60 0.002 CONT atom-number, E-param for RLO 1 -1.60 0.002 CONT atom-number, E-param for RLO 3 -5.31 0.001 STOP atom-number, E-param for RLO 4 0.30 0.000 CONT atom-number, E-param for RLO 4 0.30 0.000 CONT atom-number, E-param for RLO 4 0.30 0.000 CONT atom-number, E-param for RLO 4 0.30 0.000 CONT atom-number, E-param for RLO 4 0.30 0.000 CONT atom-number, E-param for RLO 4 0.30 0.000 CONT atom-number, E-param for RLO 0 2 5 6 7 8 9 number of atoms without SO, atomnumbers system is having only 9 elements but case.inso showing 41 elements. When i did run_lapw -so by using this case.inso I am getting error LAPW0 END LAPW1 END forrtl: severe (24): end-of-file during read, unit 5, file file /home/...case/case.inso Image PC Routine Line Source lapwso 00000000004E6F1D Unknown Unknown Unknown lapwso 00000000004E5A25 Unknown Unknown Unknown lapwso 000000000048C7A0 Unknown Unknown Unknown lapwso 00000000004501AA Unknown Unknown Unknown lapwso 000000000044F9A0 Unknown Unknown Unknown lapwso 000000000046D90C Unknown Unknown Unknown lapwso 000000000041E789 init_ 76 init.f lapwso 00000000004245F7 MAIN__ 117 lapwso.f lapwso 0000000000404B9C Unknown Unknown Unknown libc.so.6 00002B538AA7776D Unknown Unknown Unknown lapwso 0000000000404A99 Unknown Unknown Unknown I have checked in the mailing list and observed similar kind of error (link: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-March/016513.html) and found that it may be due to a bug of the new initso_lapw script. I manually changed the case.inso file as given below then i did run_lapw -so it is working fine, but i do not know whether i can edit case.inso or not?. If this is not correct procedure, how can i remove the error?? WFFIL 4 0 0 llmax,ipr,kpot -10 1.5 Emin, Emax 0 0 1 h,k,l (direction of magnetization) 9 number of atoms with RLO 1 -1.60 0.002 CONT atom-number, E-param for RLO 1 -1.60 0.002 CONT atom-number, E-param for RLO 3 -5.31 0.001 STOP atom-number, E-param for RLO 4 0.30 0.000 CONT atom-number, E-param for RLO 4 0.30 0.000 CONT atom-number, E-param for RLO 4 0.30 0.000 CONT atom-number, E-param for RLO 4 0.30 0.000 CONT atom-number, E-param for RLO 4 0.30 0.000 CONT atom-number, E-param for RLO 4 0.30 0.000 CONT atom-number, E-param for RLO 0 0 0 0 0 0 0 number of atoms without SO, atomnumbers Please help me regarding this. Thanking you Regards G.shwetha
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